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BioLiP

PDB CCD ID: CA0
Number of entries in BioLiP: 15
Chemical formula: C11 H15 N6 O8 P
InChI: InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
InChIKey: CHSNPOFVFYPELH-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)N)O)O)N
ACDLabs 12.01O=P(OC(=O)N)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O)N
CACTVS 3.370NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
ZINC: ZINC000096095103
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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